2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile

C20H18N2O3 — CID 60598218

IUPAC2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
SMILESCCc1cc2c(CNc3ccc(CC#N)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-22-16-5-3-13(4-6-16)7-8-21/h3-6,9-11,22-23H,2,7,12H2,1H3
InChIKeySGESBEVYEMVFIK-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile

2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile (PubChem CID 60598218) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
PubChem CID60598218
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
SMILESCCc1cc2c(CNc3ccc(CC#N)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-22-16-5-3-13(4-6-16)7-8-21/h3-6,9-11,22-23H,2,7,12H2,1H3
InChIKeySGESBEVYEMVFIK-UHFFFAOYSA-N
XLogP3.74
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
CID 8750080
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71882763
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile (CID 60598218) is 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile is CCc1cc2c(CNc3ccc(CC#N)cc3)cc(=O)oc2cc1O.
What is the InChIKey of 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile?
The InChIKey is SGESBEVYEMVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-22-16-5-3-13(4-6-16)7-8-21/h3-6,9-11,22-23H,2,7,12H2,1H3.
What are the key properties of 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile?
2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 60598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).